(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one

C13H18O3 — CID 101140102

IUPAC(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one
SMILESO=C1CCC=CC[C@@]12CCCC21OCCO1
InChIInChI=1S/C13H18O3/c14-11-5-2-1-3-6-12(11)7-4-8-13(12)15-9-10-16-13/h1,3H,2,4-10H2/t12-/m1/s1
InChIKeyCWDHXNKZUMEBOF-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds

About (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one

(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one (PubChem CID 101140102) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one.

Molecular Properties

Compound Name(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one
PubChem CID101140102
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one
SMILESO=C1CCC=CC[C@@]12CCCC21OCCO1
InChIInChI=1S/C13H18O3/c14-11-5-2-1-3-6-12(11)7-4-8-13(12)15-9-10-16-13/h1,3H,2,4-10H2/t12-/m1/s1
InChIKeyCWDHXNKZUMEBOF-GFCCVEGCSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
9-Prop-2-enyl-1,4-dioxaspiro[4.4]nonane-9-carbaldehyde
CID 10965437
1,4-Dioxadispiro[4.0.56.55]hexadec-9-en-7-one
CID 10966504
7,10-Dioxadispiro[4.0.46.55]pentadec-2-en-4-one
CID 10977027
7,10-Dioxadispiro[4.0.46.35]tridec-2-en-4-one
CID 11106230
1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-en-1-one
CID 12076577
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one
CID 101140092
(6S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-one
CID 101140101
(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one
CID 101140105
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
1-(9-Prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl)pent-4-en-1-one
CID 10911941

Frequently Asked Questions

What is the IUPAC name of (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one?
The IUPAC name of (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one (CID 101140102) is (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one.
What is the SMILES notation for (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one?
The canonical SMILES for (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one is O=C1CCC=CC[C@@]12CCCC21OCCO1.
What is the InChIKey of (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one?
The InChIKey is CWDHXNKZUMEBOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-5-2-1-3-6-12(11)7-4-8-13(12)15-9-10-16-13/h1,3H,2,4-10H2/t12-/m1/s1.
What are the key properties of (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one?
(6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one has a molecular weight of 222.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,4-dioxadispiro[4.0.66.35]pentadec-10-en-7-one is sourced from PubChem (CID 101140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).